ChemSpider 2D Image | Remimazolam | C21H19BrN4O2

Remimazolam

  • Molecular FormulaC21H19BrN4O2
  • Average mass439.305 Da
  • Monoisotopic mass438.069122 Da
  • ChemSpider ID8043503
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-[(4S)-8-Bromo-1-méthyl-6-(2-pyridinyl)-4H-imidazo[1,2-a][1,4]benzodiazépin-4-yl]propanoate de méthyle [French] [ACD/IUPAC Name]
308242-62-8 [RN]
4H-Imidazo[1,2-a][1,4]benzodiazepine-4-propanoic acid, 8-bromo-1-methyl-6-(2-pyridinyl)-, methyl ester, (4S)- [ACD/Index Name]
7V4A8U16MB
9232
Methyl 3-[(4S)-8-bromo-1-methyl-6-(2-pyridinyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate [ACD/IUPAC Name]
Methyl-3-[(4S)-8-brom-1-methyl-6-(2-pyridinyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoat [German] [ACD/IUPAC Name]
Remimazolam [INN] [Wiki]
3-[(4S)-8-bromo-1-methyl-6-(2-pyridinyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-4-yl]-propionic acid methyl ester
3-[(4S)-8-bromo-1-methyl-6-(2-pyridyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoic acid methyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 583.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.7±32.9 °C
Index of Refraction: 1.679
Molar Refractivity: 111.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 59.27
ACD/KOC (pH 5.5): 506.64
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.40
ACD/KOC (pH 7.4): 1174.58
Polar Surface Area: 69 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 296.0±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-012  (Modified Grain method)
    Subcooled liquid VP: 6.44E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03522
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45369 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.677E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -14.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5023
   Biowin2 (Non-Linear Model)     :   0.1314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9435  (months      )
   Biowin4 (Primary Survey Model) :   3.2021  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0789
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5193
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.59E-008 Pa (6.44E-010 mm Hg)
  Log Koa (Koawin est  ): 18.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.9 
       Octanol/air (Koa) model:  1.34E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.3508 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.716E+005
      Log Koc:  5.570 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.531 (BCF = 339.9)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.731E+013  hours   (7.212E+011 days)
    Half-Life from Model Lake : 1.888E+014  hours   (7.867E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.27e-007       2.13         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr




                    

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